1-[[9,10-bis(oxidanylidene)anthracen-1-yl]amino]-1-oxidanylidene-butane-2-sulfonic acid; 4-methoxyaniline; dihydrate

Systemtic Name: 1-[[9,10-bis(oxidanylidene)anthracen-1-yl]amino]-1-oxidanylidene-butane-2-sulfonic acid; 4-methoxyaniline; dihydrate Openeye Name: 1-[(9,10-dioxo-1-anthryl)amino]-1-oxo-butane-2-sulfonic acid; 4-methoxyaniline; dihydrate CAS Name: 1-[(9,10-dioxo-1-anthracenyl)amino]-1-oxo-2-butanesulfonic acid; 4-methoxyaniline; dihydrate IUPAC Name: 1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxobutane-2-sulfonic acid; 4-methoxyaniline; dihydrate Traditional Name: 1-[(9,10-diketo-1-anthryl)amino]-1-keto-butane-2-sulfonic acid; p-anisidine; dihydrate Formula: C25H28N2O9S MolecularWeight: 532.56282

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)O.COC1=CC=C(C=C1)N.O.O

Isomeric SMILES

CCC(C(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)O.COC1=CC=C(C=C1)N.O.O

InChI

InChI=1S/C18H15NO6S.C7H9NO.2H2O/c1-2-14(26(23,24)25)18(22)19-13-9-5-8-12-15(13)17(21)11-7-4-3-6-10(11)16(12)20;1-9-7-4-2-6(8)3-5-7;;/h3-9,14H,2H2,1H3,(H,19,22)(H,23,24,25);2-5H,8H2,1H3;2*1H2